material

NaAlSi

ID:

mp-27335

DOI:

10.17188/1201540


Tags: Sodium aluminium silicon

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.094 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
2.07 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
InAs (mp-20305) <1 0 0> <0 0 1> 0.000 152.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.001 152.8
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.004 305.6
Mg (mp-153) <1 1 1> <0 0 1> 0.006 271.6
SiC (mp-8062) <1 0 0> <0 0 1> 0.007 152.8
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.007 152.8
Te2W (mp-22693) <0 0 1> <1 0 0> 0.011 243.2
C (mp-48) <1 0 0> <1 1 0> 0.017 172.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.019 135.8
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.019 169.8
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.020 135.8
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.022 152.8
GaP (mp-2490) <1 0 0> <0 0 1> 0.024 152.8
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.028 152.0
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 0.028 278.6
C (mp-66) <1 1 0> <0 0 1> 0.031 254.7
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.032 278.6
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.034 129.0
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.036 339.6
CdSe (mp-2691) <1 0 0> <0 0 1> 0.042 152.8
CsI (mp-614603) <1 0 0> <0 0 1> 0.043 305.6
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.046 304.0
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.050 220.7
C (mp-48) <0 0 1> <1 0 1> 0.051 104.5
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.060 174.1
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.060 212.8
GaSb (mp-1156) <1 0 0> <0 0 1> 0.060 152.8
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.064 215.0
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.066 273.6
GaTe (mp-542812) <0 0 1> <1 0 0> 0.066 152.0
InP (mp-20351) <1 1 1> <1 0 1> 0.067 243.8
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.074 169.8
BN (mp-984) <1 0 1> <1 1 1> 0.074 138.7
ZnO (mp-2133) <1 0 1> <1 0 0> 0.079 273.6
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.080 152.8
CdS (mp-672) <1 1 0> <1 0 0> 0.084 152.0
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.085 203.7
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.086 139.3
PbSe (mp-2201) <1 0 0> <0 0 1> 0.087 152.8
LiTaO3 (mp-3666) <1 0 1> <1 1 1> 0.088 231.1
GaN (mp-804) <1 1 1> <0 0 1> 0.092 271.6
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.094 135.8
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.096 174.1
TePb (mp-19717) <1 0 0> <0 0 1> 0.097 84.9
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.098 215.0
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.107 215.0
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.111 67.9
AlN (mp-661) <1 1 1> <1 1 1> 0.111 231.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.112 237.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.112 237.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
81 37 19 0 0 0
37 81 19 0 0 0
19 19 65 0 0 0
0 0 0 23 0 0
0 0 0 0 23 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
16 -6.7 -2.7 0 0 0
-6.7 16 -2.7 0 0 0
-2.7 -2.7 16.9 0 0 0
0 0 0 44.1 0 0
0 0 0 0 44.1 0
0 0 0 0 0 52.3
Shear Modulus GV
23 GPa
Bulk Modulus KV
42 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
41 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
41 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Na_pv Al Si
Final Energy/Atom
-3.5889 eV
Corrected Energy
-21.5337 eV
-21.5337 eV = -21.5337 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 10146

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)